2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid

C18H26O5 — CID 70679366

IUPAC2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid
SMILESCCCCCCCCOc1ccc(C(=O)CC(O)C(=O)O)cc1
InChIInChI=1S/C18H26O5/c1-2-3-4-5-6-7-12-23-15-10-8-14(9-11-15)16(19)13-17(20)18(21)22/h8-11,17,20H,2-7,12-13H2,1H3,(H,21,22)
InChIKeyOGBZNFKCNDTUFT-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.44
Rot. Bonds12

About 2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid

2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid (PubChem CID 70679366) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid
PubChem CID70679366
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid
SMILESCCCCCCCCOc1ccc(C(=O)CC(O)C(=O)O)cc1
InChIInChI=1S/C18H26O5/c1-2-3-4-5-6-7-12-23-15-10-8-14(9-11-15)16(19)13-17(20)18(21)22/h8-11,17,20H,2-7,12-13H2,1H3,(H,21,22)
InChIKeyOGBZNFKCNDTUFT-UHFFFAOYSA-N
XLogP3.44
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-hexoxyphenyl)-3-oxopropanoic acid
CID 170886905
1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione
CID 3785979
1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251
2-bromo-1-(4-decoxyphenyl)ethanone
CID 13435454
ethane;4-octoxybenzoic acid
CID 144740890
[4-(3-hydroxyoctanoyl)phenyl] 4-heptoxybenzoate
CID 86038322
dimethyl-[2-(4-octadecoxyphenyl)-2-oxoethyl]sulfanium
CID 139727751
[2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate
CID 5126571
4-hexadecoxybenzenecarbothioic S-acid
CID 54096930
4-hexoxybenzenecarbothioic S-acid
CID 54321336
4-octoxybenzenecarbothioic S-acid
CID 54199647
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid (CID 70679366) is 2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid is CCCCCCCCOc1ccc(C(=O)CC(O)C(=O)O)cc1.
What is the InChIKey of 2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid?
The InChIKey is OGBZNFKCNDTUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-2-3-4-5-6-7-12-23-15-10-8-14(9-11-15)16(19)13-17(20)18(21)22/h8-11,17,20H,2-7,12-13H2,1H3,(H,21,22).
What are the key properties of 2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid?
2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid has a molecular weight of 322.40 g/mol, XLogP of 3.44, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 70679366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).